9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene

C82H95ClN6 — CID 135620622

IUPAC9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)-c2nc5ccccc5nc2-4)C(Cl)=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C82H95ClN6/c1-75(2,3)50-33-46(34-51(41-50)76(4,5)6)66-61-29-30-63(84-61)68(48-37-54(79(13,14)15)43-55(38-48)80(16,17)18)71-73-74(87-60-28-26-25-27-59(60)86-73)72(89-71)69(49-39-56(81(19,20)21)44-57(40-49)82(22,23)24)64-32-31-62(85-64)67(70-58(83)45-65(66)88-70)47-35-52(77(7,8)9)42-53(36-47)78(10,11)12/h25-45,84-85H,1-24H3/b66-61+,66-65-,67-62-,68-63+,69-64-,70-67-,71-68-,72-69-
InChIKeyLOZOVWVHSLSQNM-LTTHNQILSA-N
MW1200.16 g/mol
LogP23.38
Rot. Bonds4

About 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene

9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene (PubChem CID 135620622) has the molecular formula C82H95ClN6 and a molecular weight of 1200.16 g/mol. Its IUPAC name is 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene.

Molecular Properties

Compound Name9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene
PubChem CID135620622
Molecular FormulaC82H95ClN6
Molecular Weight1200.16 g/mol
Exact Mass1198.73
IUPAC Name9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)-c2nc5ccccc5nc2-4)C(Cl)=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C82H95ClN6/c1-75(2,3)50-33-46(34-51(41-50)76(4,5)6)66-61-29-30-63(84-61)68(48-37-54(79(13,14)15)43-55(38-48)80(16,17)18)71-73-74(87-60-28-26-25-27-59(60)86-73)72(89-71)69(49-39-56(81(19,20)21)44-57(40-49)82(22,23)24)64-32-31-62(85-64)67(70-58(83)45-65(66)88-70)47-35-52(77(7,8)9)42-53(36-47)78(10,11)12/h25-45,84-85H,1-24H3/b66-61+,66-65-,67-62-,68-63+,69-64-,70-67-,71-68-,72-69-
InChIKeyLOZOVWVHSLSQNM-LTTHNQILSA-N
XLogP23.38
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.16
LogP ≤ 523.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene with MolForge

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Related Compounds

2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 136679708
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine
CID 136774144
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile
CID 135436828
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene
CID 135415715
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione
CID 177458544
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin
CID 135802814
10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)
CID 22835031
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,10,15,20-tetrakis(4-tert-butylphenyl)-22,24-dihydroporphyrin-2-amine
CID 177400396

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene?
The IUPAC name of 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene (CID 135620622) is 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene.
What is the SMILES notation for 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene?
The canonical SMILES for 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)-c2nc5ccccc5nc2-4)C(Cl)=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene?
The InChIKey is LOZOVWVHSLSQNM-LTTHNQILSA-N. The full InChI is InChI=1S/C82H95ClN6/c1-75(2,3)50-33-46(34-51(41-50)76(4,5)6)66-61-29-30-63(84-61)68(48-37-54(79(13,14)15)43-55(38-48)80(16,17)18)71-73-74(87-60-28-26-25-27-59(60)86-73)72(89-71)69(49-39-56(81(19,20)21)44-57(40-49)82(22,23)24)64-32-31-62(85-64)67(70-58(83)45-65(66)88-70)47-35-52(77(7,8)9)42-53(36-47)78(10,11)12/h25-45,84-85H,1-24H3/b66-61+,66-65-,67-62-,68-63+,69-64-,70-67-,71-68-,72-69-.
What are the key properties of 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene?
9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene has a molecular weight of 1200.16 g/mol, XLogP of 23.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene is sourced from PubChem (CID 135620622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).